bis(1-butyl-3-methylimidazol-3-ium);bis(1-[1-butyl-3-methyl-2-(2,2,2-trifluoro-1-sulfidoethyl)imidazol-1-ium-4-yl]-2,2,2-trifluoroethanethiolate)

C40H60F12N8S4 — CID 157325099

IUPACbis(1-butyl-3-methylimidazol-3-ium);bis(1-[1-butyl-3-methyl-2-(2,2,2-trifluoro-1-sulfidoethyl)imidazol-1-ium-4-yl]-2,2,2-trifluoroethanethiolate)
SMILESCCCC[n+]1cc(C([S-])C(F)(F)F)n(C)c1C([S-])C(F)(F)F.CCCC[n+]1cc(C([S-])C(F)(F)F)n(C)c1C([S-])C(F)(F)F.CCCCn1cc[n+](C)c1.CCCCn1cc[n+](C)c1
InChIInChI=1S/2C12H16F6N2S2.2C8H15N2/c2*1-3-4-5-20-6-7(8(21)11(13,14)15)19(2)10(20)9(22)12(16,17)18;2*1-3-4-5-10-7-6-9(2)8-10/h2*6,8-9H,3-5H2,1-2H3,(H-,21,22);2*6-8H,3-5H2,1-2H3/q;;2*+1/p-2
InChIKeyBEPUCMHGEMCIGW-UHFFFAOYSA-L
MW1009.22 g/mol
LogP9.05
Rot. Bonds16

About bis(1-butyl-3-methylimidazol-3-ium);bis(1-[1-butyl-3-methyl-2-(2,2,2-trifluoro-1-sulfidoethyl)imidazol-1-ium-4-yl]-2,2,2-trifluoroethanethiolate)

bis(1-butyl-3-methylimidazol-3-ium);bis(1-[1-butyl-3-methyl-2-(2,2,2-trifluoro-1-sulfidoethyl)imidazol-1-ium-4-yl]-2,2,2-trifluoroethanethiolate) (PubChem CID 157325099) has the molecular formula C40H60F12N8S4 and a molecular weight of 1009.22 g/mol. Its IUPAC name is bis(1-butyl-3-methylimidazol-3-ium);bis(1-[1-butyl-3-methyl-2-(2,2,2-trifluoro-1-sulfidoethyl)imidazol-1-ium-4-yl]-2,2,2-trifluoroethanethiolate).

Molecular Properties

Compound Namebis(1-butyl-3-methylimidazol-3-ium);bis(1-[1-butyl-3-methyl-2-(2,2,2-trifluoro-1-sulfidoethyl)imidazol-1-ium-4-yl]-2,2,2-trifluoroethanethiolate)
PubChem CID157325099
Molecular FormulaC40H60F12N8S4
Molecular Weight1009.22 g/mol
Exact Mass1008.36
IUPAC Namebis(1-butyl-3-methylimidazol-3-ium);bis(1-[1-butyl-3-methyl-2-(2,2,2-trifluoro-1-sulfidoethyl)imidazol-1-ium-4-yl]-2,2,2-trifluoroethanethiolate)
SMILESCCCC[n+]1cc(C([S-])C(F)(F)F)n(C)c1C([S-])C(F)(F)F.CCCC[n+]1cc(C([S-])C(F)(F)F)n(C)c1C([S-])C(F)(F)F.CCCCn1cc[n+](C)c1.CCCCn1cc[n+](C)c1
InChIInChI=1S/2C12H16F6N2S2.2C8H15N2/c2*1-3-4-5-20-6-7(8(21)11(13,14)15)19(2)10(20)9(22)12(16,17)18;2*1-3-4-5-10-7-6-9(2)8-10/h2*6,8-9H,3-5H2,1-2H3,(H-,21,22);2*6-8H,3-5H2,1-2H3/q;;2*+1/p-2
InChIKeyBEPUCMHGEMCIGW-UHFFFAOYSA-L
XLogP9.05
TPSA35.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001009.22
LogP ≤ 59.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Analyze bis(1-butyl-3-methylimidazol-3-ium);bis(1-[1-butyl-3-methyl-2-(2,2,2-trifluoro-1-sulfidoethyl)imidazol-1-ium-4-yl]-2,2,2-trifluoroethanethiolate) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(1-butyl-3-methylimidazol-3-ium);bis(1-[1-butyl-3-methyl-2-(2,2,2-trifluoro-1-sulfidoethyl)imidazol-1-ium-4-yl]-2,2,2-trifluoroethanethiolate)?
The IUPAC name of bis(1-butyl-3-methylimidazol-3-ium);bis(1-[1-butyl-3-methyl-2-(2,2,2-trifluoro-1-sulfidoethyl)imidazol-1-ium-4-yl]-2,2,2-trifluoroethanethiolate) (CID 157325099) is bis(1-butyl-3-methylimidazol-3-ium);bis(1-[1-butyl-3-methyl-2-(2,2,2-trifluoro-1-sulfidoethyl)imidazol-1-ium-4-yl]-2,2,2-trifluoroethanethiolate).
What is the SMILES notation for bis(1-butyl-3-methylimidazol-3-ium);bis(1-[1-butyl-3-methyl-2-(2,2,2-trifluoro-1-sulfidoethyl)imidazol-1-ium-4-yl]-2,2,2-trifluoroethanethiolate)?
The canonical SMILES for bis(1-butyl-3-methylimidazol-3-ium);bis(1-[1-butyl-3-methyl-2-(2,2,2-trifluoro-1-sulfidoethyl)imidazol-1-ium-4-yl]-2,2,2-trifluoroethanethiolate) is CCCC[n+]1cc(C([S-])C(F)(F)F)n(C)c1C([S-])C(F)(F)F.CCCC[n+]1cc(C([S-])C(F)(F)F)n(C)c1C([S-])C(F)(F)F.CCCCn1cc[n+](C)c1.CCCCn1cc[n+](C)c1.
What is the InChIKey of bis(1-butyl-3-methylimidazol-3-ium);bis(1-[1-butyl-3-methyl-2-(2,2,2-trifluoro-1-sulfidoethyl)imidazol-1-ium-4-yl]-2,2,2-trifluoroethanethiolate)?
The InChIKey is BEPUCMHGEMCIGW-UHFFFAOYSA-L. The full InChI is InChI=1S/2C12H16F6N2S2.2C8H15N2/c2*1-3-4-5-20-6-7(8(21)11(13,14)15)19(2)10(20)9(22)12(16,17)18;2*1-3-4-5-10-7-6-9(2)8-10/h2*6,8-9H,3-5H2,1-2H3,(H-,21,22);2*6-8H,3-5H2,1-2H3/q;;2*+1/p-2.
What are the key properties of bis(1-butyl-3-methylimidazol-3-ium);bis(1-[1-butyl-3-methyl-2-(2,2,2-trifluoro-1-sulfidoethyl)imidazol-1-ium-4-yl]-2,2,2-trifluoroethanethiolate)?
bis(1-butyl-3-methylimidazol-3-ium);bis(1-[1-butyl-3-methyl-2-(2,2,2-trifluoro-1-sulfidoethyl)imidazol-1-ium-4-yl]-2,2,2-trifluoroethanethiolate) has a molecular weight of 1009.22 g/mol, XLogP of 9.05, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-butyl-3-methylimidazol-3-ium);bis(1-[1-butyl-3-methyl-2-(2,2,2-trifluoro-1-sulfidoethyl)imidazol-1-ium-4-yl]-2,2,2-trifluoroethanethiolate) is sourced from PubChem (CID 157325099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).